MMsINC Database Search


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MMsINC code: MMs00092716

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C14H17NO4/c1-19-12-4-2-3-11(9-12)13(16)15-7-5-10(6-8-15)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8267 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.04055	SlogP: 0.2973	Reactive groups: 0

Topological Properties
Globularity: 0.103852	Sterimol/B1: 2.41614	Sterimol/B2: 3.29513	Sterimol/B3: 3.93334
Sterimol/B4: 5.98041	Sterimol/L: 14.6825

Surface and Volume Properties
Accessible surface: 484.41	Positive charged surface: 318.702	Negative charged surface: 165.708	Volume: 249.875
Hydrophobic surface: 360.861	Hydrophilic surface: 123.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00092715
ASINEX-ZINC00208878